(2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

C13H10Cl3NO3 — CID 55374507

IUPAC(2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3NO3/c1-3-10-11(6(2)20-17-10)13(18)19-12-8(15)4-7(14)5-9(12)16/h4-5H,3H2,1-2H3
InChIKeyVQKVURTYDHGVOY-UHFFFAOYSA-N
MW334.59 g/mol
LogP4.72
Rot. Bonds3

About (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate

(2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 55374507) has the molecular formula C13H10Cl3NO3 and a molecular weight of 334.59 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID55374507
Molecular FormulaC13H10Cl3NO3
Molecular Weight334.59 g/mol
Exact Mass332.97
IUPAC Name(2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
SMILESCCc1noc(C)c1C(=O)Oc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H10Cl3NO3/c1-3-10-11(6(2)20-17-10)13(18)19-12-8(15)4-7(14)5-9(12)16/h4-5H,3H2,1-2H3
InChIKeyVQKVURTYDHGVOY-UHFFFAOYSA-N
XLogP4.72
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.59
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate (CID 55374507) is (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is CCc1noc(C)c1C(=O)Oc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is VQKVURTYDHGVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3NO3/c1-3-10-11(6(2)20-17-10)13(18)19-12-8(15)4-7(14)5-9(12)16/h4-5H,3H2,1-2H3.
What are the key properties of (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate?
(2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 334.59 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 55374507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).